FMO DATABASE

FMODB ID: 89L3Y

Calculation Name: 3HJL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HJL

Chain ID: A

ChEMBL ID:

UniProt ID: O66891

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3659800.87472
FMO2-HF: Nuclear repulsion	3534303.031089
FMO2-HF: Total energy	-125497.84363
FMO2-MP2: Total energy	-125868.88834

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)

Summations of interaction energy for fragment #1(A:5:LYS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-291.944	-289.915	26.366	-15.664	-12.732	-0.161

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.887 / q_NPA : 0.905

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	7	ALA	0	0.010	-0.015	3.839	-1.617	-0.102	-0.009	-0.672	-0.834	0.002
4	A	8	LEU	0	0.021	0.017	2.179	-0.159	0.128	4.145	-1.446	-2.987	-0.001
5	A	9	SER	0	0.061	0.043	3.649	2.028	2.737	0.009	-0.208	-0.511	0.000
6	A	10	LYS	1	0.929	0.962	5.061	28.789	28.927	-0.001	-0.007	-0.129	0.000
7	A	11	ALA	0	0.000	0.004	7.409	2.048	2.048	0.000	0.000	0.000	0.000
8	A	12	GLN	0	0.050	0.016	3.546	-2.889	-2.397	0.005	-0.118	-0.379	-0.001
9	A	13	LYS	1	0.809	0.895	8.166	27.307	27.307	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.015	-0.006	10.283	2.092	2.092	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.005	-0.001	11.069	1.678	1.678	0.000	0.000	0.000	0.000
12	A	16	VAL	0	0.048	0.025	10.517	1.504	1.504	0.000	0.000	0.000	0.000
13	A	17	LEU	0	-0.019	-0.007	13.349	1.871	1.871	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.057	-0.022	15.900	1.319	1.319	0.000	0.000	0.000	0.000
15	A	19	LEU	0	-0.030	-0.022	14.883	1.001	1.001	0.000	0.000	0.000	0.000
16	A	20	SER	0	0.008	0.005	16.220	0.557	0.557	0.000	0.000	0.000	0.000
17	A	21	LEU	0	-0.054	-0.028	18.846	0.866	0.866	0.000	0.000	0.000	0.000
18	A	22	PRO	0	0.002	0.003	21.140	0.220	0.220	0.000	0.000	0.000	0.000
19	A	23	GLU	-1	-0.844	-0.923	24.725	-11.721	-11.721	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.898	-0.943	26.547	-10.756	-10.756	0.000	0.000	0.000	0.000
21	A	25	VAL	0	-0.051	-0.029	23.168	0.210	0.210	0.000	0.000	0.000	0.000
22	A	26	SER	0	0.058	0.017	22.035	0.234	0.234	0.000	0.000	0.000	0.000
23	A	27	MET	0	0.014	0.010	23.639	0.071	0.071	0.000	0.000	0.000	0.000
24	A	28	ASN	0	-0.057	-0.038	26.731	0.505	0.505	0.000	0.000	0.000	0.000
25	A	29	ILE	0	0.060	0.044	19.809	0.057	0.057	0.000	0.000	0.000	0.000
26	A	30	VAL	0	-0.002	-0.009	22.682	-0.106	-0.106	0.000	0.000	0.000	0.000
27	A	31	LYS	1	0.837	0.918	23.902	10.495	10.495	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.988	-0.982	24.061	-11.488	-11.488	0.000	0.000	0.000	0.000
29	A	33	LEU	0	-0.049	-0.007	18.206	-0.145	-0.145	0.000	0.000	0.000	0.000
30	A	34	SER	0	-0.036	-0.047	21.155	0.347	0.347	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.832	-0.932	21.855	-13.696	-13.696	0.000	0.000	0.000	0.000
32	A	36	GLU	-1	-0.850	-0.917	18.218	-15.445	-15.445	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.882	-0.912	17.113	-15.362	-15.362	0.000	0.000	0.000	0.000
34	A	38	LEU	0	0.046	0.029	16.808	-1.268	-1.268	0.000	0.000	0.000	0.000
35	A	39	GLN	0	-0.023	-0.023	17.803	-1.521	-1.521	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.770	0.879	13.448	15.853	15.853	0.000	0.000	0.000	0.000
37	A	41	LEU	0	-0.013	-0.005	12.736	-2.048	-2.048	0.000	0.000	0.000	0.000
38	A	42	PHE	0	0.018	0.005	13.486	-1.414	-1.414	0.000	0.000	0.000	0.000
39	A	43	ALA	0	-0.038	-0.019	13.321	-0.834	-0.834	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.030	-0.024	7.842	-2.215	-2.215	0.000	0.000	0.000	0.000
41	A	45	ALA	0	0.013	0.012	9.166	-3.071	-3.071	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.916	0.951	10.826	18.606	18.606	0.000	0.000	0.000	0.000
43	A	47	ASP	-1	-0.976	-0.981	8.692	-33.371	-33.371	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.060	-0.008	6.257	-6.195	-6.195	0.000	0.000	0.000	0.000
45	A	49	GLU	-1	-0.840	-0.901	1.687	-157.154	-158.266	22.217	-13.213	-7.892	-0.161
46	A	50	SER	0	-0.048	-0.017	5.900	3.328	3.328	0.000	0.000	0.000	0.000
47	A	51	VAL	0	-0.022	-0.021	7.209	-3.658	-3.658	0.000	0.000	0.000	0.000
48	A	52	PRO	0	0.003	0.005	9.762	2.194	2.194	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.820	-0.903	13.250	-16.995	-16.995	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.909	-0.952	15.894	-17.169	-17.169	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.919	-0.967	10.063	-28.924	-28.924	0.000	0.000	0.000	0.000
52	A	56	ILE	0	-0.045	-0.018	11.601	-0.994	-0.994	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.818	-0.894	13.333	-15.848	-15.848	0.000	0.000	0.000	0.000
54	A	58	ASN	0	-0.026	-0.018	14.326	0.933	0.933	0.000	0.000	0.000	0.000
55	A	59	ILE	0	-0.004	0.001	9.026	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	60	ALA	0	-0.023	-0.009	12.899	0.527	0.527	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.901	-0.966	15.846	-14.650	-14.650	0.000	0.000	0.000	0.000
58	A	62	GLU	-1	-0.921	-0.931	12.031	-24.092	-24.092	0.000	0.000	0.000	0.000
59	A	63	LEU	0	0.004	-0.016	12.063	0.851	0.851	0.000	0.000	0.000	0.000
60	A	64	LEU	0	0.005	0.009	15.505	1.106	1.106	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.839	-0.933	18.954	-13.091	-13.091	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.876	-0.925	13.940	-20.914	-20.914	0.000	0.000	0.000	0.000
63	A	67	ILE	0	0.006	-0.005	17.483	0.764	0.764	0.000	0.000	0.000	0.000
64	A	68	LYS	1	0.847	0.941	19.936	14.211	14.211	0.000	0.000	0.000	0.000
65	A	69	LYS	1	0.820	0.897	21.087	14.733	14.733	0.000	0.000	0.000	0.000
66	A	70	ALA	0	-0.025	0.007	20.029	0.381	0.381	0.000	0.000	0.000	0.000
67	A	71	GLY	0	0.001	0.018	22.135	0.393	0.393	0.000	0.000	0.000	0.000
68	A	72	ILE	0	-0.033	-0.014	21.700	0.578	0.578	0.000	0.000	0.000	0.000
69	A	73	LYS	1	0.848	0.916	24.893	10.825	10.825	0.000	0.000	0.000	0.000
70	A	74	ILE	0	0.051	0.023	22.627	0.012	0.012	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.854	0.910	26.102	10.337	10.337	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.818	0.898	27.377	11.308	11.308	0.000	0.000	0.000	0.000
73	A	77	PRO	0	0.009	-0.003	24.112	-0.391	-0.391	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.857	-0.932	23.150	-13.633	-13.633	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.797	-0.892	23.505	-11.842	-11.842	0.000	0.000	0.000	0.000
76	A	80	PHE	0	-0.030	-0.012	17.400	-0.418	-0.418	0.000	0.000	0.000	0.000
77	A	81	ILE	0	0.048	0.016	18.731	-0.999	-0.999	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.850	-0.912	18.431	-14.528	-14.528	0.000	0.000	0.000	0.000
79	A	83	ASN	0	-0.027	-0.023	19.338	-0.291	-0.291	0.000	0.000	0.000	0.000
80	A	84	ILE	0	0.005	0.005	13.464	-0.832	-0.832	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.749	0.838	14.390	15.064	15.064	0.000	0.000	0.000	0.000
82	A	86	LYS	1	0.788	0.901	16.173	14.754	14.754	0.000	0.000	0.000	0.000
83	A	87	VAL	0	-0.057	-0.015	12.128	-0.366	-0.366	0.000	0.000	0.000	0.000
84	A	88	ILE	0	0.005	0.007	9.004	-1.505	-1.505	0.000	0.000	0.000	0.000
85	A	89	PRO	0	0.003	0.018	9.683	1.859	1.859	0.000	0.000	0.000	0.000
86	A	90	PRO	0	0.083	0.036	11.721	-1.329	-1.329	0.000	0.000	0.000	0.000
87	A	91	THR	0	0.023	-0.031	11.264	-0.244	-0.244	0.000	0.000	0.000	0.000
88	A	92	LEU	0	-0.024	-0.032	13.456	1.595	1.595	0.000	0.000	0.000	0.000
89	A	93	ALA	0	0.029	0.022	15.746	1.298	1.298	0.000	0.000	0.000	0.000
90	A	94	GLU	-1	-0.764	-0.851	15.007	-20.009	-20.009	0.000	0.000	0.000	0.000
91	A	95	LYS	1	0.866	0.928	14.397	22.323	22.323	0.000	0.000	0.000	0.000
92	A	96	PHE	0	-0.020	-0.020	19.655	0.786	0.786	0.000	0.000	0.000	0.000
93	A	97	ARG	1	0.971	1.003	19.402	16.094	16.094	0.000	0.000	0.000	0.000
94	A	98	GLY	0	0.071	0.039	22.499	0.634	0.634	0.000	0.000	0.000	0.000
95	A	99	ILE	0	-0.022	-0.014	22.874	0.621	0.621	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.026	-0.019	25.106	0.596	0.596	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.927	-0.965	26.186	-11.929	-11.929	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.021	-0.013	27.188	0.504	0.504	0.000	0.000	0.000	0.000
99	A	103	GLY	0	0.007	0.005	29.917	0.401	0.401	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.822	-0.887	31.652	-9.174	-9.174	0.000	0.000	0.000	0.000
101	A	105	ALA	0	0.006	-0.002	33.152	0.368	0.368	0.000	0.000	0.000	0.000
102	A	106	GLU	-1	-0.813	-0.892	34.391	-8.729	-8.729	0.000	0.000	0.000	0.000
103	A	107	LYS	1	0.866	0.916	35.630	9.322	9.322	0.000	0.000	0.000	0.000
104	A	108	ILE	0	-0.018	-0.003	37.697	0.280	0.280	0.000	0.000	0.000	0.000
105	A	109	LEU	0	0.033	0.003	37.959	0.280	0.280	0.000	0.000	0.000	0.000
106	A	110	LYS	1	0.817	0.899	37.500	8.871	8.871	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.836	-0.894	42.172	-7.237	-7.237	0.000	0.000	0.000	0.000
108	A	112	ILE	0	-0.005	0.003	43.788	0.224	0.224	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.785	-0.894	44.432	-7.124	-7.124	0.000	0.000	0.000	0.000
110	A	114	LYS	1	0.755	0.858	44.444	7.456	7.456	0.000	0.000	0.000	0.000
111	A	115	VAL	0	-0.034	0.010	48.463	0.189	0.189	0.000	0.000	0.000	0.000
112	A	116	ASP	-1	-0.774	-0.860	50.786	-5.771	-5.771	0.000	0.000	0.000	0.000
113	A	117	SER	0	0.043	-0.026	52.647	-0.069	-0.069	0.000	0.000	0.000	0.000
114	A	118	ARG	1	0.832	0.897	53.637	5.523	5.523	0.000	0.000	0.000	0.000
115	A	119	ILE	0	-0.003	0.003	53.585	0.046	0.046	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.020	0.019	48.824	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	121	ALA	0	0.014	0.004	52.130	-0.034	-0.034	0.000	0.000	0.000	0.000
118	A	122	SER	0	-0.068	-0.045	54.326	0.051	0.051	0.000	0.000	0.000	0.000
119	A	123	LEU	0	0.020	0.007	51.546	0.051	0.051	0.000	0.000	0.000	0.000
120	A	124	LEU	0	0.016	0.021	47.958	-0.064	-0.064	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.867	0.935	52.002	5.544	5.544	0.000	0.000	0.000	0.000
122	A	126	ASN	0	-0.049	-0.030	54.991	0.106	0.106	0.000	0.000	0.000	0.000
123	A	127	GLU	-1	-0.829	-0.886	48.630	-6.724	-6.724	0.000	0.000	0.000	0.000
124	A	128	HIS	0	0.017	0.000	48.813	0.052	0.052	0.000	0.000	0.000	0.000
125	A	129	PRO	0	0.044	-0.006	49.444	-0.109	-0.109	0.000	0.000	0.000	0.000
126	A	130	GLN	0	0.018	0.018	43.582	0.101	0.101	0.000	0.000	0.000	0.000
127	A	131	THR	0	0.016	0.006	44.921	-0.232	-0.232	0.000	0.000	0.000	0.000
128	A	132	ILE	0	0.000	0.013	45.494	-0.116	-0.116	0.000	0.000	0.000	0.000
129	A	133	ALA	0	-0.027	-0.013	45.952	-0.067	-0.067	0.000	0.000	0.000	0.000
130	A	134	LEU	0	0.018	0.002	39.882	-0.120	-0.120	0.000	0.000	0.000	0.000
131	A	135	PHE	0	0.046	0.027	41.587	-0.174	-0.174	0.000	0.000	0.000	0.000
132	A	136	LEU	0	-0.030	-0.026	43.261	-0.055	-0.055	0.000	0.000	0.000	0.000
133	A	137	SER	0	-0.084	-0.044	40.807	-0.097	-0.097	0.000	0.000	0.000	0.000
134	A	138	GLN	0	-0.039	-0.017	36.555	-0.362	-0.362	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.011	0.016	40.380	-0.055	-0.055	0.000	0.000	0.000	0.000
136	A	140	SER	0	-0.039	-0.036	43.140	0.025	0.025	0.000	0.000	0.000	0.000
137	A	141	PRO	0	0.015	-0.018	43.757	0.150	0.150	0.000	0.000	0.000	0.000
138	A	142	LYS	1	0.850	0.918	46.844	6.289	6.289	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.903	0.966	46.977	6.676	6.676	0.000	0.000	0.000	0.000
140	A	144	SER	0	0.045	0.022	46.426	0.183	0.183	0.000	0.000	0.000	0.000
141	A	145	ALA	0	-0.008	-0.003	48.828	0.132	0.132	0.000	0.000	0.000	0.000
142	A	146	GLU	-1	-0.816	-0.880	51.990	-6.077	-6.077	0.000	0.000	0.000	0.000
143	A	147	ILE	0	-0.003	0.002	49.042	0.150	0.150	0.000	0.000	0.000	0.000
144	A	148	ILE	0	0.008	0.008	51.354	0.126	0.126	0.000	0.000	0.000	0.000
145	A	149	GLN	0	-0.043	-0.033	54.018	0.101	0.101	0.000	0.000	0.000	0.000
146	A	150	ASN	0	-0.067	-0.040	56.505	0.216	0.216	0.000	0.000	0.000	0.000
147	A	151	LEU	0	-0.004	0.024	52.806	0.038	0.038	0.000	0.000	0.000	0.000
148	A	152	PRO	0	0.022	-0.008	57.465	0.087	0.087	0.000	0.000	0.000	0.000
149	A	153	GLU	-1	-0.793	-0.900	58.704	-5.466	-5.466	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.897	-0.959	59.220	-5.395	-5.395	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.015	-0.001	53.823	-0.078	-0.078	0.000	0.000	0.000	0.000
152	A	156	LYS	1	0.816	0.915	54.454	5.374	5.374	0.000	0.000	0.000	0.000
153	A	157	LYS	1	0.870	0.934	53.983	5.323	5.323	0.000	0.000	0.000	0.000
154	A	158	GLU	-1	-0.755	-0.842	52.668	-6.284	-6.284	0.000	0.000	0.000	0.000
155	A	159	VAL	0	0.015	0.001	49.089	-0.136	-0.136	0.000	0.000	0.000	0.000
156	A	160	VAL	0	0.025	0.009	49.036	-0.159	-0.159	0.000	0.000	0.000	0.000
157	A	161	LYS	1	0.817	0.901	49.113	6.106	6.106	0.000	0.000	0.000	0.000
158	A	162	ARG	1	0.854	0.899	47.204	6.529	6.529	0.000	0.000	0.000	0.000
159	A	163	ILE	0	-0.009	-0.001	44.406	-0.161	-0.161	0.000	0.000	0.000	0.000
160	A	164	ALA	0	-0.058	-0.024	44.210	-0.167	-0.167	0.000	0.000	0.000	0.000
161	A	165	THR	0	-0.047	-0.021	44.771	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.076	-0.022	40.441	-0.108	-0.108	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.908	-0.947	37.460	-8.324	-8.324	0.000	0.000	0.000	0.000
164	A	168	ASN	0	-0.054	-0.037	33.413	-0.535	-0.535	0.000	0.000	0.000	0.000
165	A	169	VAL	0	0.017	0.005	35.117	0.283	0.283	0.000	0.000	0.000	0.000
166	A	170	ASN	0	-0.010	0.009	32.581	-0.245	-0.245	0.000	0.000	0.000	0.000
167	A	171	VAL	0	0.093	0.024	32.155	0.240	0.240	0.000	0.000	0.000	0.000
168	A	172	GLN	0	0.041	0.013	30.760	0.406	0.406	0.000	0.000	0.000	0.000
169	A	173	TYR	0	-0.006	0.006	34.304	0.209	0.209	0.000	0.000	0.000	0.000
170	A	174	VAL	0	0.022	0.009	37.499	0.246	0.246	0.000	0.000	0.000	0.000
171	A	175	LYS	1	0.853	0.925	33.095	9.861	9.861	0.000	0.000	0.000	0.000
172	A	176	GLU	-1	-0.898	-0.948	38.001	-8.121	-8.121	0.000	0.000	0.000	0.000
173	A	177	LEU	0	-0.010	-0.004	39.588	0.233	0.233	0.000	0.000	0.000	0.000
174	A	178	ALA	0	-0.029	-0.022	41.012	0.228	0.228	0.000	0.000	0.000	0.000
175	A	179	GLN	0	0.035	-0.002	37.960	-0.044	-0.044	0.000	0.000	0.000	0.000
176	A	180	ILE	0	0.061	0.042	42.639	0.179	0.179	0.000	0.000	0.000	0.000
177	A	181	LEU	0	-0.043	-0.014	45.359	0.224	0.224	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.042	-0.036	43.168	0.175	0.175	0.000	0.000	0.000	0.000
179	A	183	GLU	-1	-0.902	-0.948	44.124	-7.242	-7.242	0.000	0.000	0.000	0.000
180	A	184	GLU	-1	-0.778	-0.880	48.078	-5.949	-5.949	0.000	0.000	0.000	0.000
181	A	185	ILE	0	-0.047	-0.020	49.317	0.185	0.185	0.000	0.000	0.000	0.000
182	A	186	SER	0	-0.007	-0.003	49.862	0.116	0.116	0.000	0.000	0.000	0.000
183	A	187	SER	0	-0.112	-0.072	51.906	0.177	0.177	0.000	0.000	0.000	0.000
184	A	188	LEU	0	-0.023	-0.030	53.888	0.153	0.153	0.000	0.000	0.000	0.000
185	A	189	GLY	0	0.037	0.027	55.381	0.124	0.124	0.000	0.000	0.000	0.000
186	A	190	ALA	0	0.003	0.004	55.774	0.102	0.102	0.000	0.000	0.000	0.000
187	A	191	LYS	1	0.782	0.901	55.797	5.975	5.975	0.000	0.000	0.000	0.000
188	A	192	GLU	-1	-0.929	-0.954	59.880	-5.208	-5.208	0.000	0.000	0.000	0.000
189	A	193	ALA	0	-0.042	0.004	60.083	0.093	0.093	0.000	0.000	0.000	0.000
190	A	194	LEU	0	-0.014	-0.017	62.015	0.030	0.030	0.000	0.000	0.000	0.000
191	A	195	LYS	1	0.843	0.917	60.855	5.258	5.258	0.000	0.000	0.000	0.000
192	A	196	LEU	0	0.035	0.012	62.814	0.090	0.090	0.000	0.000	0.000	0.000
193	A	197	GLU	-1	-0.808	-0.888	62.689	-5.060	-5.060	0.000	0.000	0.000	0.000
194	A	198	GLY	0	0.034	0.005	61.594	0.055	0.055	0.000	0.000	0.000	0.000
195	A	199	THR	0	0.025	0.006	60.765	0.020	0.020	0.000	0.000	0.000	0.000
196	A	200	ALA	0	0.021	0.017	63.224	0.040	0.040	0.000	0.000	0.000	0.000
197	A	201	VAL	0	-0.011	-0.010	65.335	0.056	0.056	0.000	0.000	0.000	0.000
198	A	202	ALA	0	-0.002	-0.007	63.140	0.044	0.044	0.000	0.000	0.000	0.000
199	A	203	ALA	0	0.038	0.020	65.262	0.026	0.026	0.000	0.000	0.000	0.000
200	A	204	GLU	-1	-0.903	-0.946	67.709	-4.438	-4.438	0.000	0.000	0.000	0.000
201	A	205	LEU	0	-0.034	0.001	66.081	0.056	0.056	0.000	0.000	0.000	0.000
202	A	206	LEU	0	0.005	-0.011	64.266	0.042	0.042	0.000	0.000	0.000	0.000
203	A	207	ASN	0	-0.034	-0.035	68.758	0.013	0.013	0.000	0.000	0.000	0.000
204	A	208	THR	0	-0.081	-0.031	72.078	0.092	0.092	0.000	0.000	0.000	0.000
205	A	209	LEU	0	-0.049	-0.016	67.571	0.041	0.041	0.000	0.000	0.000	0.000
206	A	210	ASP	-1	-0.806	-0.875	71.831	-4.551	-4.551	0.000	0.000	0.000	0.000
207	A	211	LYS	1	0.960	0.965	71.298	4.470	4.470	0.000	0.000	0.000	0.000
208	A	212	GLU	-1	-0.927	-0.950	70.038	-4.573	-4.573	0.000	0.000	0.000	0.000
209	A	213	THR	0	-0.031	-0.043	67.188	-0.112	-0.112	0.000	0.000	0.000	0.000
210	A	214	ARG	1	0.854	0.911	66.430	4.478	4.478	0.000	0.000	0.000	0.000
211	A	215	GLU	-1	-0.838	-0.917	66.051	-4.904	-4.904	0.000	0.000	0.000	0.000
212	A	216	LEU	0	-0.026	-0.007	63.973	-0.094	-0.094	0.000	0.000	0.000	0.000
213	A	217	ILE	0	-0.042	-0.013	61.588	-0.111	-0.111	0.000	0.000	0.000	0.000
214	A	218	LEU	0	-0.019	-0.008	60.795	-0.108	-0.108	0.000	0.000	0.000	0.000
215	A	219	GLN	0	0.019	0.016	60.349	-0.024	-0.024	0.000	0.000	0.000	0.000
216	A	220	SER	0	0.006	-0.004	56.546	-0.097	-0.097	0.000	0.000	0.000	0.000
217	A	221	ILE	0	-0.030	-0.017	56.168	-0.111	-0.111	0.000	0.000	0.000	0.000
218	A	222	GLY	0	0.021	0.014	55.924	-0.098	-0.098	0.000	0.000	0.000	0.000
219	A	223	GLN	0	-0.101	-0.059	54.262	-0.051	-0.051	0.000	0.000	0.000	0.000
220	A	224	GLU	-1	-0.994	-0.980	51.358	-6.415	-6.415	0.000	0.000	0.000	0.000
221	A	225	ASP	-1	-0.861	-0.943	51.117	-6.279	-6.279	0.000	0.000	0.000	0.000
222	A	226	PRO	0	0.028	0.016	52.872	0.121	0.121	0.000	0.000	0.000	0.000
223	A	227	LEU	0	-0.051	-0.021	53.603	0.124	0.124	0.000	0.000	0.000	0.000
224	A	228	LEU	0	-0.068	-0.044	55.010	0.128	0.128	0.000	0.000	0.000	0.000
225	A	229	GLU	-1	-0.801	-0.888	57.487	-5.251	-5.251	0.000	0.000	0.000	0.000
226	A	230	GLU	-1	-0.781	-0.860	59.747	-5.000	-5.000	0.000	0.000	0.000	0.000
227	A	231	ARG	1	0.926	0.968	56.296	5.768	5.768	0.000	0.000	0.000	0.000
228	A	232	ILE	0	-0.039	-0.020	60.589	0.085	0.085	0.000	0.000	0.000	0.000
229	A	233	ARG	1	0.842	0.869	63.583	5.111	5.111	0.000	0.000	0.000	0.000
230	A	234	GLU	-1	-0.997	-0.997	63.595	-5.043	-5.043	0.000	0.000	0.000	0.000
231	A	235	LYS	1	0.750	0.864	65.581	5.009	5.009	0.000	0.000	0.000	0.000
232	A	236	MET	0	-0.064	0.002	67.568	0.027	0.027	0.000	0.000	0.000	0.000
233	A	237	PHE	0	0.031	0.025	70.008	0.089	0.089	0.000	0.000	0.000	0.000
234	A	238	THR	0	0.007	0.006	71.508	-0.046	-0.046	0.000	0.000	0.000	0.000
235	A	239	PHE	0	0.046	-0.006	73.111	0.067	0.067	0.000	0.000	0.000	0.000
236	A	240	GLU	-1	-0.824	-0.919	75.767	-4.105	-4.105	0.000	0.000	0.000	0.000
237	A	241	ASP	-1	-0.794	-0.896	74.828	-4.305	-4.305	0.000	0.000	0.000	0.000
238	A	242	ILE	0	-0.016	-0.010	78.093	0.044	0.044	0.000	0.000	0.000	0.000
239	A	243	ARG	1	0.693	0.800	80.281	4.079	4.079	0.000	0.000	0.000	0.000
240	A	244	LYS	1	0.833	0.925	76.161	4.351	4.351	0.000	0.000	0.000	0.000
241	A	245	LEU	0	-0.021	0.019	79.534	0.027	0.027	0.000	0.000	0.000	0.000
242	A	246	SER	0	-0.011	-0.021	83.412	0.063	0.063	0.000	0.000	0.000	0.000
243	A	247	ASP	-1	-0.879	-0.954	86.517	-3.679	-3.679	0.000	0.000	0.000	0.000
244	A	248	ARG	1	0.913	0.944	88.169	3.594	3.594	0.000	0.000	0.000	0.000
245	A	249	ASP	-1	-0.721	-0.884	82.991	-3.903	-3.903	0.000	0.000	0.000	0.000
246	A	250	ILE	0	-0.008	0.011	83.992	-0.033	-0.033	0.000	0.000	0.000	0.000
247	A	251	ILE	0	-0.040	-0.013	85.473	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	252	GLU	-1	-0.803	-0.890	83.735	-3.784	-3.784	0.000	0.000	0.000	0.000
249	A	253	ILE	0	0.036	0.026	80.216	-0.036	-0.036	0.000	0.000	0.000	0.000
250	A	254	LEU	0	-0.060	-0.034	82.270	-0.026	-0.026	0.000	0.000	0.000	0.000
251	A	255	LYS	1	0.729	0.858	84.871	3.762	3.762	0.000	0.000	0.000	0.000
252	A	256	VAL	0	-0.035	-0.003	78.432	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	257	VAL	0	-0.038	-0.014	78.462	-0.043	-0.043	0.000	0.000	0.000	0.000
254	A	258	ASP	-1	-0.743	-0.847	78.616	-4.064	-4.064	0.000	0.000	0.000	0.000
255	A	259	LYS	1	0.844	0.908	80.650	3.724	3.724	0.000	0.000	0.000	0.000
256	A	260	ASN	0	-0.038	-0.035	79.978	0.039	0.039	0.000	0.000	0.000	0.000
257	A	261	THR	0	-0.034	-0.040	75.782	-0.040	-0.040	0.000	0.000	0.000	0.000
258	A	262	LEU	0	0.027	0.016	78.399	-0.024	-0.024	0.000	0.000	0.000	0.000
259	A	263	MET	0	-0.041	-0.021	80.836	0.021	0.021	0.000	0.000	0.000	0.000
260	A	264	ILE	0	0.013	0.010	76.426	0.003	0.003	0.000	0.000	0.000	0.000
261	A	265	ALA	0	-0.008	-0.007	77.297	-0.021	-0.021	0.000	0.000	0.000	0.000
262	A	266	LEU	0	-0.001	-0.011	78.251	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	267	LEU	0	-0.018	0.001	79.876	0.032	0.032	0.000	0.000	0.000	0.000
264	A	268	GLY	0	-0.057	-0.026	78.048	0.017	0.017	0.000	0.000	0.000	0.000
265	A	269	ALA	0	0.004	0.017	78.547	-0.045	-0.045	0.000	0.000	0.000	0.000
266	A	270	PRO	0	0.005	0.002	80.025	0.055	0.055	0.000	0.000	0.000	0.000
267	A	271	GLU	-1	-0.794	-0.893	83.229	-3.718	-3.718	0.000	0.000	0.000	0.000
268	A	272	ASP	-1	-0.797	-0.889	85.112	-3.859	-3.859	0.000	0.000	0.000	0.000
269	A	273	ILE	0	0.037	0.030	80.750	0.025	0.025	0.000	0.000	0.000	0.000
270	A	274	LYS	1	0.846	0.923	84.492	3.850	3.850	0.000	0.000	0.000	0.000
271	A	275	GLN	0	-0.056	-0.047	86.272	0.047	0.047	0.000	0.000	0.000	0.000
272	A	276	LYS	1	0.895	1.001	85.518	3.826	3.826	0.000	0.000	0.000	0.000
273	A	277	PHE	0	0.064	0.031	81.150	0.016	0.016	0.000	0.000	0.000	0.000
274	A	278	LEU	0	-0.014	-0.024	87.171	0.035	0.035	0.000	0.000	0.000	0.000
275	A	279	SER	0	-0.083	-0.056	90.286	0.042	0.042	0.000	0.000	0.000	0.000
276	A	280	ASN	0	-0.023	-0.020	89.250	0.062	0.062	0.000	0.000	0.000	0.000
277	A	281	MET	0	-0.038	0.014	87.175	0.010	0.010	0.000	0.000	0.000	0.000
278	A	282	SER	0	-0.008	-0.008	92.080	0.053	0.053	0.000	0.000	0.000	0.000
279	A	283	LYS	1	1.040	1.000	94.983	3.224	3.224	0.000	0.000	0.000	0.000
280	A	284	ARG	1	0.949	0.965	96.326	3.371	3.371	0.000	0.000	0.000	0.000
281	A	285	ALA	0	-0.013	0.001	91.707	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	286	ALA	0	0.101	0.047	91.770	-0.033	-0.033	0.000	0.000	0.000	0.000
283	A	287	LYS	1	0.754	0.859	92.471	3.358	3.358	0.000	0.000	0.000	0.000
284	A	288	LEU	0	-0.007	-0.007	91.495	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	289	PHE	0	0.017	0.011	84.313	-0.025	-0.025	0.000	0.000	0.000	0.000
286	A	290	LEU	0	0.024	0.001	88.613	-0.037	-0.037	0.000	0.000	0.000	0.000
287	A	291	GLU	-1	-0.812	-0.887	90.176	-3.431	-3.431	0.000	0.000	0.000	0.000
288	A	292	ASP	-1	-0.801	-0.907	87.406	-3.691	-3.691	0.000	0.000	0.000	0.000
289	A	293	MET	0	-0.080	-0.036	84.967	-0.059	-0.059	0.000	0.000	0.000	0.000
290	A	294	GLU	-1	-0.964	-0.968	85.697	-3.633	-3.633	0.000	0.000	0.000	0.000
291	A	295	ALA	0	-0.040	-0.023	87.390	-0.017	-0.017	0.000	0.000	0.000	0.000
292	A	296	LEU	0	-0.051	-0.008	81.506	-0.030	-0.030	0.000	0.000	0.000	0.000
293	A	297	GLY	0	0.015	0.025	82.625	-0.035	-0.035	0.000	0.000	0.000	0.000
294	A	298	PRO	0	-0.056	-0.037	79.330	-0.026	-0.026	0.000	0.000	0.000	0.000
295	A	299	VAL	0	0.053	0.034	76.352	-0.048	-0.048	0.000	0.000	0.000	0.000
296	A	300	LYS	1	0.928	0.958	69.771	4.642	4.642	0.000	0.000	0.000	0.000
297	A	301	LYS	1	1.044	1.003	72.035	4.451	4.451	0.000	0.000	0.000	0.000
298	A	302	SER	0	0.068	0.034	68.431	0.012	0.012	0.000	0.000	0.000	0.000
299	A	303	GLU	-1	-0.859	-0.923	70.243	-4.663	-4.663	0.000	0.000	0.000	0.000
300	A	304	ILE	0	0.011	0.015	72.595	0.010	0.010	0.000	0.000	0.000	0.000
301	A	305	GLU	-1	-0.876	-0.932	68.384	-4.787	-4.787	0.000	0.000	0.000	0.000
302	A	306	LYS	1	0.769	0.873	69.224	4.648	4.648	0.000	0.000	0.000	0.000
303	A	307	ALA	0	0.033	0.022	70.815	-0.012	-0.012	0.000	0.000	0.000	0.000
304	A	308	GLN	0	-0.048	-0.027	73.660	-0.025	-0.025	0.000	0.000	0.000	0.000
305	A	309	ARG	1	0.931	0.957	67.274	4.866	4.866	0.000	0.000	0.000	0.000
306	A	310	GLN	0	-0.020	-0.007	71.140	-0.010	-0.010	0.000	0.000	0.000	0.000
307	A	311	VAL	0	0.003	0.000	72.630	0.019	0.019	0.000	0.000	0.000	0.000
308	A	312	VAL	0	0.028	0.020	71.237	0.032	0.032	0.000	0.000	0.000	0.000
309	A	313	ASN	0	-0.017	-0.014	68.135	-0.019	-0.019	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.030	-0.015	71.627	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	315	ILE	0	0.017	-0.006	74.955	0.034	0.034	0.000	0.000	0.000	0.000
312	A	316	ARG	1	0.835	0.890	65.629	4.927	4.927	0.000	0.000	0.000	0.000
313	A	317	LYS	1	0.895	0.931	72.245	4.437	4.437	0.000	0.000	0.000	0.000
314	A	318	MET	0	-0.058	-0.024	74.240	0.033	0.033	0.000	0.000	0.000	0.000
315	A	319	ILE	0	-0.001	0.004	74.402	0.033	0.033	0.000	0.000	0.000	0.000
316	A	320	ASP	-1	-0.981	-0.979	70.984	-4.628	-4.628	0.000	0.000	0.000	0.000
317	A	321	GLU	-1	-0.965	-0.957	74.213	-4.348	-4.348	0.000	0.000	0.000	0.000
318	A	322	GLY	0	-0.051	-0.014	77.462	0.039	0.039	0.000	0.000	0.000	0.000
319	A	323	LYN	0	-0.084	-0.033	80.304	0.046	0.046	0.000	0.000	0.000	0.000
320	A	324	ILE	0	0.017	0.010	79.543	-0.045	-0.045	0.000	0.000	0.000	0.000
321	A	325	GLU	-1	-0.877	-0.929	76.644	-4.206	-4.206	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)